4-[2-(fluoromethyl)-6-(1-hydroxy-2-methylpropan-2-yl)pyrimidin-4-yl]oxycyclohexan-1-one

C15H21FN2O3 — CID 144534853

IUPAC4-[2-(fluoromethyl)-6-(1-hydroxy-2-methylpropan-2-yl)pyrimidin-4-yl]oxycyclohexan-1-one
SMILESCC(C)(CO)c1cc(OC2CCC(=O)CC2)nc(CF)n1
InChIInChI=1S/C15H21FN2O3/c1-15(2,9-19)12-7-14(18-13(8-16)17-12)21-11-5-3-10(20)4-6-11/h7,11,19H,3-6,8-9H2,1-2H3
InChIKeyVBMUUQFUUFDUPC-UHFFFAOYSA-N
MW296.34 g/mol
LogP2.11
Rot. Bonds5

About 4-[2-(fluoromethyl)-6-(1-hydroxy-2-methylpropan-2-yl)pyrimidin-4-yl]oxycyclohexan-1-one

4-[2-(fluoromethyl)-6-(1-hydroxy-2-methylpropan-2-yl)pyrimidin-4-yl]oxycyclohexan-1-one (PubChem CID 144534853) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is 4-[2-(fluoromethyl)-6-(1-hydroxy-2-methylpropan-2-yl)pyrimidin-4-yl]oxycyclohexan-1-one.

Molecular Properties

Compound Name4-[2-(fluoromethyl)-6-(1-hydroxy-2-methylpropan-2-yl)pyrimidin-4-yl]oxycyclohexan-1-one
PubChem CID144534853
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name4-[2-(fluoromethyl)-6-(1-hydroxy-2-methylpropan-2-yl)pyrimidin-4-yl]oxycyclohexan-1-one
SMILESCC(C)(CO)c1cc(OC2CCC(=O)CC2)nc(CF)n1
InChIInChI=1S/C15H21FN2O3/c1-15(2,9-19)12-7-14(18-13(8-16)17-12)21-11-5-3-10(20)4-6-11/h7,11,19H,3-6,8-9H2,1-2H3
InChIKeyVBMUUQFUUFDUPC-UHFFFAOYSA-N
XLogP2.11
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 2-[6-(1,4-dioxaspiro[4.5]dec-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]-2-methylpropanoate
CID 71257262
(2R)-2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propan-1-ol
CID 71257298
4-[6-(2-Hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
CID 71257306
2-[6-(1,4-Dioxaspiro[4.5]dec-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]-2-methylpropan-1-ol
CID 71257347
[1-[6-(1,4-Dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]cyclopropyl]methanol
CID 71257406
4-[6-[(2S)-1-hydroxypropan-2-yl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
CID 71257478
4-{[6-(2-Hydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxy}cyclohexanone
CID 71257508
4-[6-[(2R)-1-hydroxypropan-2-yl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
CID 71257538
4-[6-(1-Hydroxy-2-methylpropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
CID 71257768
(2S)-2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propan-1-ol
CID 71258047
4-[6-(1-Hydroxypropyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
CID 71258313
4-[6-(2-Hydroxypropyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
CID 71258535

Frequently Asked Questions

What is the IUPAC name of 4-[2-(fluoromethyl)-6-(1-hydroxy-2-methylpropan-2-yl)pyrimidin-4-yl]oxycyclohexan-1-one?
The IUPAC name of 4-[2-(fluoromethyl)-6-(1-hydroxy-2-methylpropan-2-yl)pyrimidin-4-yl]oxycyclohexan-1-one (CID 144534853) is 4-[2-(fluoromethyl)-6-(1-hydroxy-2-methylpropan-2-yl)pyrimidin-4-yl]oxycyclohexan-1-one.
What is the SMILES notation for 4-[2-(fluoromethyl)-6-(1-hydroxy-2-methylpropan-2-yl)pyrimidin-4-yl]oxycyclohexan-1-one?
The canonical SMILES for 4-[2-(fluoromethyl)-6-(1-hydroxy-2-methylpropan-2-yl)pyrimidin-4-yl]oxycyclohexan-1-one is CC(C)(CO)c1cc(OC2CCC(=O)CC2)nc(CF)n1.
What is the InChIKey of 4-[2-(fluoromethyl)-6-(1-hydroxy-2-methylpropan-2-yl)pyrimidin-4-yl]oxycyclohexan-1-one?
The InChIKey is VBMUUQFUUFDUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-15(2,9-19)12-7-14(18-13(8-16)17-12)21-11-5-3-10(20)4-6-11/h7,11,19H,3-6,8-9H2,1-2H3.
What are the key properties of 4-[2-(fluoromethyl)-6-(1-hydroxy-2-methylpropan-2-yl)pyrimidin-4-yl]oxycyclohexan-1-one?
4-[2-(fluoromethyl)-6-(1-hydroxy-2-methylpropan-2-yl)pyrimidin-4-yl]oxycyclohexan-1-one has a molecular weight of 296.34 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(fluoromethyl)-6-(1-hydroxy-2-methylpropan-2-yl)pyrimidin-4-yl]oxycyclohexan-1-one is sourced from PubChem (CID 144534853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).